MnAl(CoH4)2
Alexandria ALEXAlex-ID: agm007201765 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_1875_spg5
MnH2 AlCoH6 MnCo3H4 AlCo
2024-01-28 11:26:09.147383
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007201765).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm007201765
data_agm007201765
_cell_length_a 4.67317
_cell_length_b 4.67317
_cell_length_c 4.63447
_cell_angle_alpha 62.54243
_cell_angle_beta 62.54243
_cell_angle_gamma 61.82326
_cell_volume 75.23689
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn1 Mn 0.95938 0.04062 0.00000 1.00000
Al1 Al 0.72079 0.27921 0.50000 1.00000
Co1 Co 0.66053 0.72671 0.65435 1.00000
Co2 Co 0.27329 0.33947 0.34565 1.00000
H1 H 0.80210 0.87411 0.85641 1.00000
H2 H 0.24428 0.95267 0.62556 1.00000
H3 H 0.12589 0.19790 0.14359 1.00000
H4 H 0.04733 0.75572 0.37444 1.00000
H5 H 0.10611 0.38314 0.72709 1.00000
H6 H 0.61490 0.38510 0.00000 1.00000
H7 H 0.30898 0.69102 0.00000 1.00000
H8 H 0.61686 0.89389 0.27291 1.00000
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